(2S,3R,4R)-2,3,4,5-tetrahydroxy(1-13C)pentanal

• ChemBase ID: 136784
• Molecular Formular: C5H10O5
• Molecular Mass: 151.12255484
• Monoisotopic Mass: 151.05617826
• SMILES: C([C@H]([C@H]([C@@H]([13CH]=O)O)O)O)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([13CH]=O)O)O)O
• InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1/i1+1
• InChIKey: PYMYPHUHKUWMLA-PVQXRQKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R)-2,3,4,5-tetrahydroxy(1-^1^3C)pentanal
• IUPAC Traditional name: (2S,3R,4R)-2,3,4,5-tetrahydroxy(1-^1^3C)pentanal
• Synonyms: D-Arabinose-1-13C; D-阿拉伯糖-1-13C

Database IDs

• CAS Number: 70849-23-9
• MDL Number: MFCD00144043
• PubChem SID: 24866703; 162231053
• PubChem CID: 12306958

CALCULATED PROPERTIES

• Acid pKa: 11.871097
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.9380257
• LogD (pH = 7.4): -2.9380403
• Log P: -2.9380257
• Molar Refractivity: 31.3831 cm^3
• Polarizability: 12.73608 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165 °C(lit.)
• Optical Rotation: [α]20/D -103°, c = 4 in H2O
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 151.12 by atom % calculation
• Empirical Formula (Hill Notation): 13CC4H10O5

DETAILS

Sigma Aldrich - 426415

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.